Task GeometryOptimization
GeometryOptimization
    Method FIRE
End
System
    Atoms
        C 3.50987674 -7.48531681 -0.07165694 region=Region_1 adf.R=2.00
        C 4.95091258 -12.39247878 -0.07165694 region=Region_1 adf.R=2.00
        C -10.12712247 8.534267310000001 -0.07165694 region=Region_1 adf.R=2.00
        C 3.49677409 4.81313144 -0.07165694 region=Region_1 adf.R=2.00
        C 0.6724439800000001 -5.03455395 -0.07165694 region=Region_1 adf.R=2.00
        C -1.52475174 8.50433802 -0.07165694 region=Region_1 adf.R=2.00
        H -0.40086932 -12.43007008 -0.07165694 region=Region_1 adf.R=1.30
        C 4.91223409 4.77161209 -0.07165694 region=Region_1 adf.R=2.00
        C 2.77917886 3.59470674 -0.07165694 region=Region_1 adf.R=2.00
        H 0.88364495 9.466439360000001 -0.07165694 region=Region_1 adf.R=1.30
        C 1.35820696 -3.814402 -0.07165694 region=Region_1 adf.R=2.00
        C 0.67327147 -2.57734492 -0.07165694 region=Region_1 adf.R=2.00
        H -3.19050528 -1.00701728 -0.07165694 region=Region_1 adf.R=1.30
        C -13.66180547 7.31364196 -0.07165694 region=Region_1 adf.R=2.00
        H -15.44346215 6.13529292 -0.07165694 region=Region_1 adf.R=1.30
        H -3.40624018 9.47048551 -0.07165694 region=Region_1 adf.R=1.30
        C 1.33361959 -1.3592561 -0.07165694 region=Region_1 adf.R=2.00
        C 7.06004744 1.07220024 -0.07165694 region=Region_1 adf.R=2.00
        C 0.6177057 -0.08714470000000001 -0.07165694 region=Region_1 adf.R=2.00
        C -0.77673377 -0.04107276 -0.07165694 region=Region_1 adf.R=2.00
        H -7.70055825 9.48408708 -0.07165694 region=Region_1 adf.R=1.30
        C 1.34209731 1.13361711 -0.07165694 region=Region_1 adf.R=2.00
        C 7.77796456 -9.94544003 -0.07165694 region=Region_1 adf.R=2.00
        C 7.09641473 -11.15685441 -0.07165694 region=Region_1 adf.R=2.00
        C 3.52242612 -12.39531474 -0.07165694 region=Region_1 adf.R=2.00
        C 2.81415175 -13.6358927 -0.07165694 region=Region_1 adf.R=2.00
        C 3.47401469 7.29701961 -0.07165694 region=Region_1 adf.R=2.00
        C 2.78764178 6.0687986 -0.07165694 region=Region_1 adf.R=2.00
        H -1.01334973 9.463937290000001 -0.07165694 region=Region_1 adf.R=1.30
        C -13.66488748 4.88050469 -0.07165694 region=Region_1 adf.R=2.00
        C 4.93614225 -14.83473427 -0.07165694 region=Region_1 adf.R=2.00
        C -3.6924073 -0.04234676 -0.07165694 region=Region_1 adf.R=2.00
        C -5.0701328 -0.04016848 -0.07165694 region=Region_1 adf.R=2.00
        C 5.62345175 -1.34460048 -0.07165694 region=Region_1 adf.R=2.00
        C 4.91260869 -0.11444912 -0.07165694 region=Region_1 adf.R=2.00
        C 3.47888677 -0.11224059 -0.07165694 region=Region_1 adf.R=2.00
        C -2.95263192 1.15140911 -0.07165694 region=Region_1 adf.R=2.00
        C 2.77231952 -1.34246158 -0.07165694 region=Region_1 adf.R=2.00
        C 3.54667493 -14.83736486 -0.07165694 region=Region_1 adf.R=2.00
        C -3.65864025 2.38486103 -0.07165694 region=Region_1 adf.R=2.00
        C -5.09004075 2.38831857 -0.07165694 region=Region_1 adf.R=2.00
        C -14.3574586 3.67617254 -0.07165694 region=Region_1 adf.R=2.00
        C 1.37198981 -11.16823852 -0.07165694 region=Region_1 adf.R=2.00
        C -5.80307146 1.15840121 -0.07165694 region=Region_1 adf.R=2.00
        C -2.94187991 3.6205706 -0.07165694 region=Region_1 adf.R=2.00
        C 0.68518776 -9.959912900000001 -0.07165694 region=Region_1 adf.R=2.00
        H -15.44952339 3.68388455 -0.07165694 region=Region_1 adf.R=1.30
        C -3.65188034 4.84289505 -0.07165694 region=Region_1 adf.R=2.00
        C -5.08628415 4.84711968 -0.07165694 region=Region_1 adf.R=2.00
        H -15.48736235 1.2398448 -0.07165694 region=Region_1 adf.R=1.30
        H -0.4195299 -5.03350175 -0.07165694 region=Region_1 adf.R=1.30
        C -5.80236589 3.62643052 -0.07165694 region=Region_1 adf.R=2.00
        C -2.93283506 6.07909588 -0.07165694 region=Region_1 adf.R=2.00
        H 8.84020104 -0.09741623000000001 -0.07165694 region=Region_1 adf.R=1.30
        H -0.41388633 -2.62132405 -0.07165694 region=Region_1 adf.R=1.30
        C -3.63930813 7.31104601 -0.07165694 region=Region_1 adf.R=2.00
        C -5.08627465 7.3151795 -0.07165694 region=Region_1 adf.R=2.00
        C 1.36398264 -8.717591329999999 -0.07165694 region=Region_1 adf.R=2.00
        C 0.67655007 -7.49644583 -0.07165694 region=Region_1 adf.R=2.00
        C -5.7987952 6.08590686 -0.07165694 region=Region_1 adf.R=2.00
        C -2.90153862 8.50748787 -0.07165694 region=Region_1 adf.R=2.00
        H -0.41535644 -7.49799102 -0.07165694 region=Region_1 adf.R=1.30
        H -0.40671635 -9.96260229 -0.07165694 region=Region_1 adf.R=1.30
        C 7.75212238 -2.56141013 -0.07165694 region=Region_1 adf.R=2.00
        C 7.07451143 -3.79943656 -0.07165694 region=Region_1 adf.R=2.00
        H 8.874270109999999 -12.41268295 -0.07165694 region=Region_1 adf.R=1.30
        C 7.77501086 -7.48128735 -0.07165694 region=Region_1 adf.R=2.00
        C -5.81814701 8.51474457 -0.07165694 region=Region_1 adf.R=2.00
        C 5.65684238 -11.16411184 -0.07165694 region=Region_1 adf.R=2.00
        C 0.63099103 2.3715877 -0.07165694 region=Region_1 adf.R=2.00
        C -0.79391621 2.38368817 -0.07165694 region=Region_1 adf.R=2.00
        C 4.94745935 -9.93588669 -0.07165694 region=Region_1 adf.R=2.00
        C -1.50141717 1.14848623 -0.07165694 region=Region_1 adf.R=2.00
        C 1.3463929 3.60333663 -0.07165694 region=Region_1 adf.R=2.00
        C 4.93395407 -5.02938881 -0.07165694 region=Region_1 adf.R=2.00
        C 0.63982134 4.83253817 -0.07165694 region=Region_1 adf.R=2.00
        C -0.79015031 4.83755881 -0.07165694 region=Region_1 adf.R=2.00
        C -1.50629619 3.6175324 -0.07165694 region=Region_1 adf.R=2.00
        C 1.36019013 6.06865477 -0.07165694 region=Region_1 adf.R=2.00
        C 0.65960027 7.31050536 -0.07165694 region=Region_1 adf.R=2.00
        C -0.79209437 7.30688685 -0.07165694 region=Region_1 adf.R=2.00
        C -1.50214695 6.07763195 -0.07165694 region=Region_1 adf.R=2.00
        C 1.39161493 8.505389510000001 -0.07165694 region=Region_1 adf.R=2.00
        C -11.51333338 6.09773672 -0.07165694 region=Region_1 adf.R=2.00
        C -12.23101376 7.32961002 -0.07165694 region=Region_1 adf.R=2.00
        C 3.5157371 -9.938977230000001 -0.07165694 region=Region_1 adf.R=2.00
        C 2.81158337 -11.16959839 -0.07165694 region=Region_1 adf.R=2.00
        C 5.63243703 -3.79782222 -0.07165694 region=Region_1 adf.R=2.00
        C 4.92047269 -2.5729089 -0.07165694 region=Region_1 adf.R=2.00
        C 3.48786136 -2.57213227 -0.07165694 region=Region_1 adf.R=2.00
        C 2.795126 -3.8048601 -0.07165694 region=Region_1 adf.R=2.00
        H 6.68092789 3.62387506 -0.07165694 region=Region_1 adf.R=1.30
        H 5.49153063 5.69129597 -0.07165694 region=Region_1 adf.R=1.30
        H 7.62589909 2.00064285 -0.07165694 region=Region_1 adf.R=1.30
        H 4.56103826 7.32397169 -0.07165694 region=Region_1 adf.R=1.30
        H 7.64213414 -14.54509244 -0.07165694 region=Region_1 adf.R=1.30
        H 5.47866079 -15.78263858 -0.07165694 region=Region_1 adf.R=1.30
        H 0.83929796 -14.55797699 -0.07165694 region=Region_1 adf.R=1.30
        H 3.00776385 -15.78731258 -0.07165694 region=Region_1 adf.R=1.30
        C -8.171968095243191 4.94247865343842 3.42643477091622 adf.R=2.00
        C -8.672816969558109 6.25047827292232 3.31932125309288 adf.R=2.00
        C -10.026209235053 6.47241749420409 3.07108679691055 adf.R=2.00
        C -10.89997163141291 5.39182425085502 2.92793536535911 adf.R=2.00
        C -10.40128336373706 4.08880280803723 2.97726157456882 adf.R=2.00
        C -9.044473828343889 3.86436771766892 3.21506222810506 adf.R=2.00
        H -7.98597169198386 7.09353273416912 3.41668098825858 adf.R=1.30
        H -10.39828603645164 7.49304098538543 2.96136923444892 adf.R=1.30
        H -11.95889257406829 5.56752897221956 2.73100068571926 adf.R=1.30
        H -11.07082452629689 3.24185533893423 2.8153763013349 adf.R=1.30
        H -8.66029688293253 2.84353012119776 3.2639880597758 adf.R=1.30
        H -6.31599398049004 3.35251285506875 2.22904287042606 adf.R=1.30
        C -6.76640896630599 4.71067763459137 3.82776811110223 adf.R=2.00
        C -6.2611399430564 5.31771931565098 4.98864060737963 adf.R=2.00
        C -4.96490286600144 5.05082905098406 5.42171340776976 adf.R=2.00
        C -4.1132726209086 4.21425562081121 4.68207523473841 adf.R=2.00
        C -4.60549042185477 3.63845385703833 3.49953621954004 adf.R=2.00
        C -5.92414911390496 3.8547537395008 3.10773268163475 adf.R=2.00
        H -6.90766884699911 5.96974291180105 5.57953675581247 adf.R=1.30
        H -4.59754536824931 5.49709211460929 6.34840274717574 adf.R=1.30
        H -3.51150136543349 3.11157503805894 7.03952010689536 adf.R=1.30
        H -3.9625550318599 2.98609906536534 2.90341605717699 adf.R=1.30
        C -2.75924094094272 3.89920119595941 5.18843494464026 adf.R=2.00
        C -1.61226141327336 4.1444493328001 4.42408561803002 adf.R=2.00
        C -0.33555166823049 3.83969118536325 4.90192339159257 adf.R=2.00
        C -0.2102362947847 3.21622117316421 6.16843715554105 adf.R=2.00
        C -1.36180828530651 2.94904656887207 6.95120682316428 adf.R=2.00
        C -2.61301494116397 3.31752769938305 6.4557164827743 adf.R=2.00
        H -1.73218141510087 4.59271426621345 3.43595042972351 adf.R=1.30
        C 0.89046877967891 4.05117414683767 4.03393315314684 adf.R=2.00
        C -7.22970684 6.09108433 -0.07165694 region=Region_1 adf.R=2.00
        C -1.20634720722306 2.27416130085538 8.3014095656695 adf.R=2.00
        C 1.08169787115391 2.80164801613476 3.16431435081557 adf.R=2.00
        H 1.77013250289675 4.1155821499655 4.69174913033695 adf.R=1.30
        C 0.844074488604 5.33960161504769 3.20619966868282 adf.R=2.00
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        C -2.35689929561211 1.32585935425131 8.654728470086599 adf.R=2.00
        C -0.9946754067743599 3.33471412475529 9.395971930440551 adf.R=2.00
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        H -1.87533025714978 3.99468275977688 9.459408284674341 adf.R=1.30
        H -3.29840207116215 1.86885345152864 8.83385275059403 adf.R=1.30
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        H -2.53609275853199 0.5935566019534601 7.85169156144213 adf.R=1.30
        H 1.7786368637732 5.45873320038986 2.63631038359928 adf.R=1.30
        H 0.71556344782825 6.22039533593418 3.85439916198255 adf.R=1.30
        H 0.02052901829685 5.33148068118087 2.47799696162072 adf.R=1.30
        H 1.99336968452765 2.87449922811239 2.55067618973051 adf.R=1.30
        H 0.21638103339531 2.65504557936957 2.4998120237249 adf.R=1.30
        H 1.17261744910672 1.91585465021231 3.80849853470728 adf.R=1.30
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        C 3.29876474650433 2.74853797634853 7.32159362614141 adf.R=2.00
        C 3.72366857556315 1.42845449446557 7.08680940624966 adf.R=2.00
        N 2.9166141872254 0.44594131946742 6.66606662696335 adf.R=1.83
        Cu 1.11944884412806 0.70595834616213 6.19662404727046 adf.R=1.883
        C 1.90706524898755 4.82685035842194 7.31081359481348 adf.R=2.00
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        H 5.73869859843297 1.96281193355594 7.68469080424402 adf.R=1.30
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        C 3.87254989759348 -3.15306628084554 6.74846782443813 adf.R=2.00
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        C 4.16462816441957 -3.38521606984878 5.39275499329976 adf.R=2.00
        H 4.35081097318328 -2.48546731937916 3.4532088245335 adf.R=1.30
        C 4.85504703764611 0.34478681750752 3.1106612320314 adf.R=2.00
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        H 3.2312925206007 -0.57795819504381 8.861156678168969 adf.R=1.30
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        H -7.48635033 -0.99780133 -0.07165694 region=Region_1 adf.R=1.30
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        C 7.78224253 -12.41759869 -0.07165694 region=Region_1 adf.R=2.00
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        N -0.64161576158851 0.13359048636485 5.49475059196515 adf.R=1.83
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        C -14.39599633 1.21692546 -0.07165694 region=Region_1 adf.R=2.00
        C -14.35155343 6.13863944 -0.07165694 region=Region_1 adf.R=2.00
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        C 2.80011445 -6.26005284 -0.07165694 region=Region_1 adf.R=2.00
        H 8.869893830000001 -9.944417380000001 -0.07165694 region=Region_1 adf.R=1.30
        C -11.50825721 8.53466553 -0.07165694 region=Region_1 adf.R=2.00
        C 0.69116526 -12.43136824 -0.07165694 region=Region_1 adf.R=2.00
        C -11.52446614 3.64000578 -0.07165694 region=Region_1 adf.R=2.00
        H -9.615747349999999 9.494415780000001 -0.07165694 region=Region_1 adf.R=1.30
        C -12.22689242 4.86932384 -0.07165694 region=Region_1 adf.R=2.00
        H -11.82314516 -0.9844139200000001 -0.07165694 region=Region_1 adf.R=1.30
        H -14.26790023 -0.92710025 -0.07165694 region=Region_1 adf.R=1.30
        C 1.38033077 -13.60914628 -0.07165694 region=Region_1 adf.R=2.00
        H -1.34285717375069 0.87079114332329 5.67704847383528 adf.R=1.30
        H -1.01993865430171 -0.73710684856204 5.8935608362762 adf.R=1.30
        H -0.64525512427224 -0.00853330314634 4.47496908482489 adf.R=1.30
        H 4.9064628404675 -2.33658609041165 9.57339848356369 adf.R=1.30
        H 0.99707476247975 -1.23281263366677 8.033986691832011 adf.R=1.30
        H 1.1769546552732 -1.63067812888872 9.76564997623343 adf.R=1.30
        H 1.28968302494637 -2.92393463487362 8.52872372958157 adf.R=1.30
        C 5.43122295466826 -5.55240696963775 5.46926385913418 adf.R=2.00
        C 3.79110321165534 -5.22072360525951 3.73170478381 adf.R=2.00
        C 5.7086235827207 -6.8169793524443 4.95894458951877 adf.R=2.00
        H 5.9785201947099 -5.18401040200738 6.33957935006703 adf.R=1.30
        C 4.04477322251123 -6.49936445484529 3.2451267465947 adf.R=2.00
        H 3.03630366201318 -4.60044404106211 3.2427565000637 adf.R=1.30
        C 5.00748133779295 -7.31995678845931 3.84952239637151 adf.R=2.00
        H 6.45704895486466 -7.44321569998097 5.44810202702641 adf.R=1.30
        H 3.48735805449107 -6.87115061121406 2.38676330705376 adf.R=1.30
        C 5.24613749532566 -8.711551527376979 3.41573126182938 adf.R=2.00
        C 4.17409283182655 -9.59902408929965 3.22916726470562 adf.R=2.00
        C 6.55684325334033 -9.19881435273432 3.28617510698638 adf.R=2.00
        C 4.40952836007265 -10.95258336488353 2.98939237069871 adf.R=2.00
        H 3.14977325077662 -9.22907775472264 3.3041736761289 adf.R=1.30
        C 6.79019814854475 -10.54967527344443 3.04302572579094 adf.R=2.00
        H 7.39437001359057 -8.50261738745213 3.36178048714378 adf.R=1.30
        C 5.7176406479598 -11.43510239528758 2.91504686859533 adf.R=2.00
        H 3.56852958355748 -11.63183894494988 2.83889596291823 adf.R=1.30
        H 7.81330630990464 -10.91044543277402 2.92433999027031 adf.R=1.30
        C -7.93705185 7.32690248 -0.07165694 region=Region_1 adf.R=2.00
        C -9.38568922 7.33410467 -0.07165694 region=Region_1 adf.R=2.00
        C -10.08663622 6.09897637 -0.07165694 region=Region_1 adf.R=2.00
        C -7.19601067 8.520470339999999 -0.07165694 region=Region_1 adf.R=2.00
        C 5.6640421 -13.63052422 -0.07165694 region=Region_1 adf.R=2.00
        H -5.30690856 9.47448561 -0.07165694 region=Region_1 adf.R=1.30
        C -7.99099225 -0.03432403 -0.07165694 region=Region_1 adf.R=2.00
        C -9.37001607 -0.03126135 -0.07165694 region=Region_1 adf.R=2.00
        H -1.3224184 -0.9765286 -0.07165694 region=Region_1 adf.R=1.30
        C -7.25063992 1.16070059 -0.07165694 region=Region_1 adf.R=2.00
        C -7.95590133 2.39367963 -0.07165694 region=Region_1 adf.R=2.00
        C -9.387165939999999 2.39546874 -0.07165694 region=Region_1 adf.R=2.00
        C -10.10408223 1.16509522 -0.07165694 region=Region_1 adf.R=2.00
        C -7.23617773 3.62959912 -0.07165694 region=Region_1 adf.R=2.00
        C -7.94387019 4.85431479 -0.07165694 region=Region_1 adf.R=2.00
        C -9.376906829999999 4.85797272 -0.07165694 region=Region_1 adf.R=2.00
        C -10.09091924 3.63795107 -0.07165694 region=Region_1 adf.R=2.00
    End
    BondOrders
         1 204 1.5
         1 217 1.0
         1 227 1.5
         2 25 1.5
         2 69 1.5
         2 267 1.0
         3 229 2.0
         3 232 1.0
         3 264 1.0
         4 8 1.5
         4 9 1.5
         4 28 1.0
         5 11 2.0
         5 51 1.0
         5 197 1.0
         6 29 1.0
         6 61 2.0
         6 81 1.0
         7 230 1.0
         8 93 1.0
         8 205 1.5
         9 74 1.0
         9 200 1.5
         10 83 1.0
         11 12 1.0
         11 91 1.0
         12 17 2.0
         12 55 1.0
         13 32 1.0
         14 85 1.0
         14 203 1.0
         14 225 2.0
         15 225 1.0
         16 61 1.0
         17 19 1.0
         17 38 1.0
         18 94 1.0
         18 191 1.0
         18 192 2.0
         19 20 2.0
         19 22 1.0
         20 73 1.0
         20 271 1.0
         21 266 1.0
         22 70 2.0
         22 201 1.0
         23 24 1.0
         23 202 2.0
         23 228 1.0
         24 69 1.0
         24 209 2.0
         25 26 1.0
         25 87 1.5
         26 39 1.0
         26 236 2.0
         27 28 1.5
         27 95 1.0
         27 212 1.5
         28 79 1.5
         30 42 2.0
         30 225 1.0
         30 233 1.0
         31 39 2.0
         31 97 1.0
         31 267 1.0
         32 33 2.0
         32 37 1.0
         33 44 1.0
         33 194 1.0
         34 35 1.5
         34 89 1.5
         34 208 1.0
         35 36 1.0
         35 191 1.5
         36 38 1.5
         36 201 1.5
         37 40 2.0
         37 73 1.0
         38 90 1.5
         39 99 1.0
         40 41 1.0
         40 45 1.0
         41 44 2.0
         41 52 1.0
         42 47 1.0
         42 223 1.0
         43 46 1.0
         43 87 1.0
         43 230 2.0
         44 272 1.0
         45 48 2.0
         45 78 1.0
         46 58 2.0
         46 63 1.0
         48 49 1.0
         48 53 1.0
         49 52 2.0
         49 60 1.0
         50 224 1.0
         52 276 1.0
         53 56 2.0
         53 82 1.0
         54 192 1.0
         56 57 1.0
         56 61 1.0
         57 60 2.0
         57 68 1.0
         58 59 1.0
         58 204 1.0
         59 62 1.0
         59 197 2.0
         60 130 1.0
         64 65 1.0
         64 195 1.0
         64 208 2.0
         65 88 1.0
         65 196 2.0
         66 209 1.0
         67 199 2.0
         67 202 1.0
         67 210 1.0
         68 266 2.0
         68 268 1.0
         69 72 1.5
         70 71 1.0
         70 74 1.0
         71 73 2.0
         71 78 1.0
         72 86 1.0
         72 215 1.5
         74 76 2.0
         75 88 1.5
         75 206 1.5
         75 226 1.0
         76 77 1.0
         76 79 1.0
         77 78 2.0
         77 82 1.0
         79 80 1.5
         80 81 1.0
         80 83 1.5
         81 82 2.0
         83 212 1.5
         84 85 2.0
         84 233 1.0
         84 265 1.0
         85 229 1.0
         86 87 1.5
         86 204 1.5
         88 89 1.5
         89 90 1.0
         90 91 1.5
         91 226 1.5
         92 205 1.0
         96 213 1.0
         98 236 1.0
         100 101 1.5
         100 105 1.5
         100 112 1.0
         101 102 1.5
         101 106 1.0
         102 103 1.5
         102 107 1.0
         103 104 1.5
         103 108 1.0
         104 105 1.5
         104 109 1.0
         105 110 1.0
         111 117 1.0
         112 113 1.5
         112 117 1.5
         113 114 1.5
         113 118 1.0
         114 115 1.5
         114 119 1.0
         115 116 1.5
         115 122 1.0
         116 117 1.5
         116 121 1.0
         120 127 1.0
         122 123 1.5
         122 127 1.5
         123 124 1.5
         123 128 1.0
         124 125 1.5
         124 129 1.0
         125 126 1.5
         125 150 1.0
         126 127 1.5
         126 131 1.0
         129 132 1.0
         129 133 1.0
         129 134 1.0
         130 263 2.0
         130 277 1.0
         131 135 1.0
         131 136 1.0
         131 137 1.0
         132 147 1.0
         132 148 1.0
         132 149 1.0
         134 144 1.0
         134 145 1.0
         134 146 1.0
         136 141 1.0
         136 142 1.0
         136 143 1.0
         137 138 1.0
         137 139 1.0
         137 140 1.0
         150 151 1.5
         151 152 1.5
         151 156 1.0
         152 153 1.5
         152 162 1.0
         153 154 1.5
         153 158 1.0
         154 166 1.0
         155 150 1.0
         155 154 1.0
         155 221 1.0
         156 157 1.0
         156 160 1.0
         156 161 1.0
         158 163 1.0
         158 164 1.0
         158 165 1.0
         159 260 1.0
         166 167 1.5
         166 168 1.5
         167 169 1.5
         167 170 1.0
         168 171 1.5
         168 172 1.0
         169 173 1.5
         169 174 1.0
         170 175 1.0
         170 176 1.0
         170 177 1.0
         171 173 1.5
         171 178 1.0
         172 179 1.0
         172 180 1.0
         172 181 1.0
         173 182 1.0
         175 183 1.0
         175 184 1.0
         175 185 1.0
         177 186 1.0
         177 187 1.0
         177 188 1.0
         180 189 1.0
         180 190 1.0
         180 240 1.0
         181 241 1.0
         181 242 1.0
         181 243 1.0
         182 244 1.5
         182 245 1.5
         191 193 1.5
         192 208 1.0
         193 200 1.0
         193 205 1.5
         196 199 1.0
         196 222 1.0
         197 227 1.0
         198 212 1.0
         199 206 1.0
         200 201 1.5
         202 215 1.0
         206 217 1.5
         207 269 1.0
         209 213 1.0
         211 214 2.0
         211 218 1.0
         211 234 1.0
         213 267 2.0
         214 224 1.0
         214 235 1.0
         215 217 1.5
         216 270 1.0
         218 219 2.0
         218 275 1.0
         219 223 1.0
         219 231 1.0
         220 229 1.0
         221 237 1.0
         221 238 1.0
         221 239 1.0
         223 224 2.0
         226 227 1.5
         230 236 1.0
         231 233 2.0
         231 279 1.0
         244 246 1.5
         244 247 1.0
         245 248 1.5
         245 249 1.0
         246 250 1.5
         246 251 1.0
         248 250 1.5
         248 252 1.0
         250 253 1.0
         253 254 1.5
         253 255 1.5
         254 256 1.5
         254 257 1.0
         255 258 1.5
         255 259 1.0
         256 260 1.5
         256 261 1.0
         258 260 1.5
         258 262 1.0
         263 264 1.0
         263 266 1.0
         264 265 2.0
         265 278 1.0
         269 270 2.0
         269 272 1.0
         270 275 1.0
         272 273 2.0
         273 274 1.0
         273 276 1.0
         274 275 2.0
         274 279 1.0
         276 277 2.0
         277 278 1.0
         278 279 2.0
    End
End
Constraints
    FixedRegion Region_1
End

Engine ADF
    Basis
        Type DZP
        Core Small
    End
    XC
        GGA BP86
        DISPERSION Grimme3
    End
    Solvation
        Surf Delley
        Solv name=Methanol cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
